methyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate

C16H20N2O3 — CID 84757857

IUPACmethyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC#N)CC1c1ccc(OC)cc1
InChIInChI=1S/C16H20N2O3/c1-20-13-5-3-12(4-6-13)15-11-18(10-8-17)9-7-14(15)16(19)21-2/h3-6,14-15H,7,9-11H2,1-2H3
InChIKeyRZPYAMSKUXSJIC-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.80
Rot. Bonds4

About methyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate

methyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate (PubChem CID 84757857) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate
PubChem CID84757857
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC#N)CC1c1ccc(OC)cc1
InChIInChI=1S/C16H20N2O3/c1-20-13-5-3-12(4-6-13)15-11-18(10-8-17)9-7-14(15)16(19)21-2/h3-6,14-15H,7,9-11H2,1-2H3
InChIKeyRZPYAMSKUXSJIC-UHFFFAOYSA-N
XLogP1.80
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 10616838
4-(4-methoxyphenyl)-1-prop-2-ynylpiperidin-3-ol
CID 3231134
2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 28705312
N-[1-(cyanomethyl)piperidin-4-yl]-2-hydroxy-5-methoxybenzamide
CID 63626426
methyl (3S,4R)-1-[(4-cyanophenyl)methyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
CID 127265994
methyl (4S)-1-methyl-3-phenylpiperidine-4-carboxylate
CID 163219557
2-[4-(cyanomethyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 586701
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
5-[4-(4-methoxyphenyl)piperidin-1-yl]pentanenitrile
CID 71985476
(3R,4R)-1-benzyl-4-(4-methoxyphenyl)piperidin-3-ol
CID 118207526
methyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 126748986
(4-methoxyphenyl)-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42862684

Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate (CID 84757857) is methyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate is COC(=O)C1CCN(CC#N)CC1c1ccc(OC)cc1.
What is the InChIKey of methyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate?
The InChIKey is RZPYAMSKUXSJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-20-13-5-3-12(4-6-13)15-11-18(10-8-17)9-7-14(15)16(19)21-2/h3-6,14-15H,7,9-11H2,1-2H3.
What are the key properties of methyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate?
methyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyanomethyl)-3-(4-methoxyphenyl)piperidine-4-carboxylate is sourced from PubChem (CID 84757857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).